ID: ALA5279519

Max Phase: Preclinical

Molecular Formula: C47H46O12

Molecular Weight: 802.87

Representations

Canonical SMILES:  COC1=CC(=O)c2ccc(=O)oc2[C@@]12[C@H](C=C(C)C)C[C@]1(C)CC(C)=C[C@H](c3c(OC)cc(OC)c4ccc(=O)oc34)[C@H]1[C@@H]2c1c(OC)cc(OC)c2ccc(=O)oc12

Standard InChI:  InChI=1S/C47H46O12/c1-23(2)16-25-22-46(4)21-24(3)17-29(39-33(54-7)19-31(52-5)27-11-14-36(49)57-43(27)39)41(46)42(40-34(55-8)20-32(53-6)28-12-15-37(50)58-44(28)40)47(25)35(56-9)18-30(48)26-10-13-38(51)59-45(26)47/h10-20,25,29,41-42H,21-22H2,1-9H3/t25-,29-,41+,42+,46+,47+/m1/s1

Standard InChI Key:  PIOJUMDSYGZQOZ-QEUJXJOZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 802.87

Molecular Weight (Monoisotopic): 802.2989

AlogP: 8.38

#Rotatable Bonds: 8

Polar Surface Area: 153.85

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.11

Np Likeness Score: 1.26

References

1. Chen C, He L..  (2020)  Advances in research of spirodienone and its derivatives: Biological activities and synthesis methods.,  203  [PMID:32698113] [10.1016/j.ejmech.2020.112577]

Source

Source(1):

• Scientific Literature